1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea

C17H19N5O2S2 — CID 70126675

IUPAC1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea
SMILESCCCCCNC(=O)NNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIInChI=1S/C17H19N5O2S2/c1-2-3-4-8-18-17(24)22-21-16-19-11-7-10-26-15(11)13(20-16)14(23)12-6-5-9-25-12/h5-7,9-10H,2-4,8H2,1H3,(H2,18,22,24)(H,19,20,21)
InChIKeyBCYKKWIZALVRMJ-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.80
Rot. Bonds8

About 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea

1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea (PubChem CID 70126675) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea.

Molecular Properties

Compound Name1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea
PubChem CID70126675
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea
SMILESCCCCCNC(=O)NNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIInChI=1S/C17H19N5O2S2/c1-2-3-4-8-18-17(24)22-21-16-19-11-7-10-26-15(11)13(20-16)14(23)12-6-5-9-25-12/h5-7,9-10H,2-4,8H2,1H3,(H2,18,22,24)(H,19,20,21)
InChIKeyBCYKKWIZALVRMJ-UHFFFAOYSA-N
XLogP3.80
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]carbamate
CID 22674399
(2-chlorothieno[3,2-d]pyrimidin-4-yl)-thiophen-2-ylmethanone
CID 22674463
N,N-dimethyl-4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidine-2-carboxamide
CID 22674495
1-cyclohexyl-3-[2-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]thiourea
CID 22674490
1-propyl-3-(thiophene-2-carbonylamino)urea
CID 2727799
N-(pentylcarbamothioyl)thiophene-2-carboxamide
CID 19187814
N-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
methyl (2S)-1-[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxylate
CID 23519757
N-propyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 68772018
N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea?
The IUPAC name of 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea (CID 70126675) is 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea.
What is the SMILES notation for 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea?
The canonical SMILES for 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea is CCCCCNC(=O)NNc1nc(C(=O)c2cccs2)c2sccc2n1.
What is the InChIKey of 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea?
The InChIKey is BCYKKWIZALVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-2-3-4-8-18-17(24)22-21-16-19-11-7-10-26-15(11)13(20-16)14(23)12-6-5-9-25-12/h5-7,9-10H,2-4,8H2,1H3,(H2,18,22,24)(H,19,20,21).
What are the key properties of 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea?
1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea has a molecular weight of 389.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]urea is sourced from PubChem (CID 70126675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).